1-{2-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl}-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 788436
• 分子式: C19H20N4O4
• 平均质量: 368.3865
• 单一同位素质量: 368.14845514
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N1CC(c2nc3c(o2)cccc3)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nc2c(o1)cccc2)Cn1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C19H20N4O4/c1-12-9-23(19(26)21-17(12)25)11-16(24)22-8-4-5-13(10-22)18-20-14-6-2-3-7-15(14)27-18/h2-3,6-7,9,13H,4-5,8,10-11H2,1H3,(H,21,25,26)
• InChIKey: NYMJITMSFQVEBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl}-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-{2-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl}-5-methyl-3H-pyrimidine-2,4-dione
• 别名: 1-{2-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl}-5-methylpyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 10.001405
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.77760816
• LogD (pH = 7.4): 0.77654874
• Log P: 0.77762234
• 摩尔折射率: 95.6713 cm^3
• 极化性: 37.879875 Å^3
• 极化表面积: 95.75 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.36
• LOG S: -3.05
• 极化表面积: 101.2 Å^2
• 可自由旋转的化学键: 3